3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide

C23H38BrN3O3S — CID 23029660

About 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide

3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 23029660) has the molecular formula C23H38BrN3O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide
• PubChem CID: 23029660
• Molecular Formula: C23H38BrN3O3S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 515.18
• IUPAC Name: 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide
• SMILES: COc1ccc(Br)c(CC2CCN(CCCC3CCCN(S(=O)(=O)N(C)C)C3)CC2)c1
• InChI: InChI=1S/C23H38BrN3O3S/c1-25(2)31(28,29)27-13-5-7-20(18-27)6-4-12-26-14-10-19(11-15-26)16-21-17-22(30-3)8-9-23(21)24/h8-9,17,19-20H,4-7,10-16,18H2,1-3H3
• InChIKey: CYZZAJKHRMXHHX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide?

The IUPAC name of 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide (CID 23029660) is 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide.

What is the SMILES notation for 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide?

The canonical SMILES for 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide is COc1ccc(Br)c(CC2CCN(CCCC3CCCN(S(=O)(=O)N(C)C)C3)CC2)c1.

What is the InChIKey of 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide?

The InChIKey is CYZZAJKHRMXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38BrN3O3S/c1-25(2)31(28,29)27-13-5-7-20(18-27)6-4-12-26-14-10-19(11-15-26)16-21-17-22(30-3)8-9-23(21)24/h8-9,17,19-20H,4-7,10-16,18H2,1-3H3.

What are the key properties of 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide?

3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 516.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 23029660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).